dibenzyl 3-(1,3-benzodioxol-5-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate

C28H27N3O6 — CID 118541861

IUPACdibenzyl 3-(1,3-benzodioxol-5-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
SMILESO=C(OCc1ccccc1)N1C2CC(CN(c3ccc4c(c3)OCO4)C2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C28H27N3O6/c32-27(34-17-20-7-3-1-4-8-20)30-23-13-24(31(30)28(33)35-18-21-9-5-2-6-10-21)16-29(15-23)22-11-12-25-26(14-22)37-19-36-25/h1-12,14,23-24H,13,15-19H2
InChIKeyDITYSAYYZRGAND-UHFFFAOYSA-N
MW501.54 g/mol
LogP4.57
Rot. Bonds5

About dibenzyl 3-(1,3-benzodioxol-5-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate

dibenzyl 3-(1,3-benzodioxol-5-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate (PubChem CID 118541861) has the molecular formula C28H27N3O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is dibenzyl 3-(1,3-benzodioxol-5-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 3-(1,3-benzodioxol-5-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
PubChem CID118541861
Molecular FormulaC28H27N3O6
Molecular Weight501.54 g/mol
Exact Mass501.19
IUPAC Namedibenzyl 3-(1,3-benzodioxol-5-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
SMILESO=C(OCc1ccccc1)N1C2CC(CN(c3ccc4c(c3)OCO4)C2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C28H27N3O6/c32-27(34-17-20-7-3-1-4-8-20)30-23-13-24(31(30)28(33)35-18-21-9-5-2-6-10-21)16-29(15-23)22-11-12-25-26(14-22)37-19-36-25/h1-12,14,23-24H,13,15-19H2
InChIKeyDITYSAYYZRGAND-UHFFFAOYSA-N
XLogP4.57
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze dibenzyl 3-(1,3-benzodioxol-5-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate with MolForge

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Related Compounds

dibenzyl 3-phenyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 118541813
benzyl 3-(1,3-benzodioxole-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945899
benzyl N-[1-(1,3-benzodioxol-5-yl)piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 129310649
benzyl 4-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]-3-methylbutanoate
CID 159281213
benzyl 4-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate
CID 134786884
4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60726434
benzyl (1S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 122576897
benzyl 3-(1,3-benzodioxol-5-yl)-2-oxopropanoate
CID 134392561
dibenzyl 5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 154704878
benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102
benzyl (3aR,7S,7aS)-7-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 10045267
dibenzyl (1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 73057854

Frequently Asked Questions

What is the IUPAC name of dibenzyl 3-(1,3-benzodioxol-5-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate?
The IUPAC name of dibenzyl 3-(1,3-benzodioxol-5-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate (CID 118541861) is dibenzyl 3-(1,3-benzodioxol-5-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate.
What is the SMILES notation for dibenzyl 3-(1,3-benzodioxol-5-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate?
The canonical SMILES for dibenzyl 3-(1,3-benzodioxol-5-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate is O=C(OCc1ccccc1)N1C2CC(CN(c3ccc4c(c3)OCO4)C2)N1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 3-(1,3-benzodioxol-5-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate?
The InChIKey is DITYSAYYZRGAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O6/c32-27(34-17-20-7-3-1-4-8-20)30-23-13-24(31(30)28(33)35-18-21-9-5-2-6-10-21)16-29(15-23)22-11-12-25-26(14-22)37-19-36-25/h1-12,14,23-24H,13,15-19H2.
What are the key properties of dibenzyl 3-(1,3-benzodioxol-5-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate?
dibenzyl 3-(1,3-benzodioxol-5-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate has a molecular weight of 501.54 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 3-(1,3-benzodioxol-5-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate is sourced from PubChem (CID 118541861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).